(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

C25H27N5O3 — CID 110076507

IUPAC(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCN1C(=O)COc2ccccc2C/C=C/C[C@@H]2[C@H]1CCCN2C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C25H27N5O3/c1-29-21-10-6-14-30(25(32)18-12-13-19-20(15-18)27-28-26-19)22(21)9-4-2-7-17-8-3-5-11-23(17)33-16-24(29)31/h2-5,8,11-13,15,21-22H,6-7,9-10,14,16H2,1H3,(H,26,27,28)/b4-2+/t21-,22-/m1/s1
InChIKeyMGNVLYCDGWANAW-JAEHEIJGSA-N
MW445.52 g/mol
LogP2.97
Rot. Bonds1

About (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one

(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (PubChem CID 110076507) has the molecular formula C25H27N5O3 and a molecular weight of 445.52 g/mol. Its IUPAC name is (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.

Molecular Properties

Compound Name(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
PubChem CID110076507
Molecular FormulaC25H27N5O3
Molecular Weight445.52 g/mol
Exact Mass445.21
IUPAC Name(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
SMILESCN1C(=O)COc2ccccc2C/C=C/C[C@@H]2[C@H]1CCCN2C(=O)c1ccc2n[nH]nc2c1
InChIInChI=1S/C25H27N5O3/c1-29-21-10-6-14-30(25(32)18-12-13-19-20(15-18)27-28-26-19)22(21)9-4-2-7-17-8-3-5-11-23(17)33-16-24(29)31/h2-5,8,11-13,15,21-22H,6-7,9-10,14,16H2,1H3,(H,26,27,28)/b4-2+/t21-,22-/m1/s1
InChIKeyMGNVLYCDGWANAW-JAEHEIJGSA-N
XLogP2.97
TPSA91.42 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

(6R,11R,13E)-10-(1-methylbenzimidazole-5-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 133067849
(6R,11R)-5-methyl-10-(2-methyl-1,3-thiazole-4-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one
CID 171146894
[(4aR,10bS)-2,3,4a,5,6,10b-hexahydro-1H-benzo[f]quinolin-4-yl]-(2H-benzotriazol-5-yl)methanone
CID 67969110
(6R,11R)-5-methyl-10-(pyridine-2-carbonyl)-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),16,18-trien-4-one
CID 133066118
2H-benzotriazol-5-yl-(2-phenylpyrrolidin-1-yl)methanone
CID 24658228
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CID 110070086
2H-benzotriazol-5-yl-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]methanone
CID 18130242
2H-benzotriazol-5-yl-[2-(3,5-dimethylphenyl)pyrrolidin-1-yl]methanone
CID 102557213
1,3-dimethyl-7-[2-oxo-2-[(6R,11R,13E)-4-oxo-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-10-yl]ethyl]purine-2,6-dione
CID 110074653
N-methyl-N-(1-methylpiperidin-4-yl)-2H-benzotriazole-5-carboxamide
CID 110468852
(4aR,9aR)-5-methyl-1-[3-(trifluoromethyl)benzoyl]-2,3,4,4a,7,8,9,9a-octahydropyrido[3,2-b]azepin-6-one
CID 110124796
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CID 66263146

Frequently Asked Questions

What is the IUPAC name of (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The IUPAC name of (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one (CID 110076507) is (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one.
What is the SMILES notation for (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The canonical SMILES for (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is CN1C(=O)COc2ccccc2C/C=C/C[C@@H]2[C@H]1CCCN2C(=O)c1ccc2n[nH]nc2c1.
What is the InChIKey of (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
The InChIKey is MGNVLYCDGWANAW-JAEHEIJGSA-N. The full InChI is InChI=1S/C25H27N5O3/c1-29-21-10-6-14-30(25(32)18-12-13-19-20(15-18)27-28-26-19)22(21)9-4-2-7-17-8-3-5-11-23(17)33-16-24(29)31/h2-5,8,11-13,15,21-22H,6-7,9-10,14,16H2,1H3,(H,26,27,28)/b4-2+/t21-,22-/m1/s1.
What are the key properties of (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one?
(6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one has a molecular weight of 445.52 g/mol, XLogP of 2.97, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,11R,13E)-10-(2H-benzotriazole-5-carbonyl)-5-methyl-2-oxa-5,10-diazatricyclo[14.4.0.06,11]icosa-1(20),13,16,18-tetraen-4-one is sourced from PubChem (CID 110076507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).